N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide

C16H16N2O2 — CID 123372248

IUPACN-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide
SMILESCC(NC(=O)C1=NC2C=CC=CC2O1)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-11(12-7-3-2-4-8-12)17-15(19)16-18-13-9-5-6-10-14(13)20-16/h2-11,13-14H,1H3,(H,17,19)
InChIKeyLNDGTCZRLRDKCS-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.16
Rot. Bonds3

About N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide

N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide (PubChem CID 123372248) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide
PubChem CID123372248
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide
SMILESCC(NC(=O)C1=NC2C=CC=CC2O1)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-11(12-7-3-2-4-8-12)17-15(19)16-18-13-9-5-6-10-14(13)20-16/h2-11,13-14H,1H3,(H,17,19)
InChIKeyLNDGTCZRLRDKCS-UHFFFAOYSA-N
XLogP2.16
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-phenylethyl]pyrimidine-2-carboxamide
CID 91294472
2-N-[(1S)-1-phenylethyl]-6-N-[(1R)-1-phenylethyl]pyridine-2,6-dicarboxamide
CID 139136791
2-[[(1S)-1-phenylethyl]carbamoyl]benzoate
CID 6929624
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
3,4-dichloro-N-(1-phenylethyl)-1,2-thiazole-5-carboxamide
CID 70245298
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-[(1S)-1-phenylethyl]-1H-imidazole-5-carboxamide
CID 141124436
N-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxamide
CID 141124408
N-[(1R)-1-phenylethyl]-1,3-oxazole-5-carboxamide
CID 96586898
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide (CID 123372248) is N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide is CC(NC(=O)C1=NC2C=CC=CC2O1)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide?
The InChIKey is LNDGTCZRLRDKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11(12-7-3-2-4-8-12)17-15(19)16-18-13-9-5-6-10-14(13)20-16/h2-11,13-14H,1H3,(H,17,19).
What are the key properties of N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide?
N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide has a molecular weight of 268.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-3a,7a-dihydro-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 123372248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).